REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1a4w_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.084 109.893 108.800 0.015 0.000 2.168 2 G HA2 -0.200 3.762 3.960 0.004 0.000 0.263 2 G HA3 -0.200 3.762 3.960 0.004 0.000 0.263 2 G C -0.333 174.581 174.900 0.023 0.000 0.977 2 G CA 0.740 45.849 45.100 0.015 0.000 0.659 2 G HN 1.365 nan 8.290 nan 0.000 0.533 3 L N 0.684 121.925 121.223 0.029 0.000 2.294 3 L HA 0.513 4.855 4.340 0.004 0.000 0.283 3 L C 0.817 177.722 176.870 0.058 0.000 1.015 3 L CA -0.920 53.945 54.840 0.041 0.000 0.831 3 L CB 1.270 43.348 42.059 0.031 0.000 1.217 3 L HN 0.092 nan 8.230 nan 0.000 0.420 4 R N 3.830 124.385 120.500 0.093 0.000 2.390 4 R HA 0.224 4.567 4.340 0.004 0.000 0.291 4 R C -1.574 174.788 176.300 0.103 0.000 1.070 4 R CA -1.617 54.559 56.100 0.127 0.000 1.014 4 R CB 0.788 31.220 30.300 0.220 0.000 1.007 4 R HN 0.301 nan 8.270 nan 0.000 0.466 5 P HA -0.135 nan 4.420 nan 0.000 0.218 5 P C 0.647 177.925 177.300 -0.037 0.000 1.148 5 P CA 1.338 64.447 63.100 0.014 0.000 0.822 5 P CB 0.221 31.926 31.700 0.007 0.000 0.784 6 L N -4.217 116.969 121.223 -0.062 0.000 2.592 6 L HA 0.162 4.504 4.340 0.004 0.000 0.227 6 L C 1.403 177.895 176.870 -0.630 0.000 1.127 6 L CA 0.372 55.015 54.840 -0.328 0.000 0.884 6 L CB -0.192 41.644 42.059 -0.372 0.000 1.065 6 L HN -0.085 nan 8.230 nan 0.000 0.457 7 F N -0.607 119.343 119.950 -0.000 0.000 2.043 7 F HA 0.123 4.650 4.527 -0.000 0.000 0.236 7 F C 2.181 177.981 175.800 -0.000 0.000 1.117 7 F CA -0.138 57.862 58.000 -0.000 0.000 1.263 7 F CB -0.100 38.900 39.000 -0.000 0.000 1.642 7 F HN -0.282 nan 8.300 nan 0.000 0.518 8 E N 0.895 121.220 120.200 0.209 0.000 2.118 8 E HA -0.139 4.214 4.350 0.004 0.000 0.195 8 E C 1.746 178.382 176.600 0.060 0.000 0.992 8 E CA 1.174 57.640 56.400 0.110 0.000 0.804 8 E CB -0.123 29.627 29.700 0.084 0.000 0.741 8 E HN 0.067 nan 8.360 nan 0.000 0.458 9 K N 0.263 120.692 120.400 0.049 0.000 2.442 9 K HA -0.052 4.270 4.320 0.004 0.000 0.198 9 K C 0.995 177.595 176.600 -0.000 0.000 1.042 9 K CA 0.836 57.134 56.287 0.019 0.000 0.958 9 K CB 0.144 32.650 32.500 0.011 0.000 0.766 9 K HN 0.068 nan 8.250 nan 0.000 0.474 10 K N -0.084 120.310 120.400 -0.010 0.000 2.438 10 K HA 0.078 4.401 4.320 0.004 0.000 0.206 10 K C -0.245 176.349 176.600 -0.011 0.000 1.081 10 K CA 0.099 56.368 56.287 -0.029 0.000 1.053 10 K CB 0.814 33.267 32.500 -0.079 0.000 0.908 10 K HN -0.041 nan 8.250 nan 0.000 0.556 11 S N 0.599 116.309 115.700 0.017 0.000 3.682 11 S HA -0.180 4.292 4.470 0.004 0.000 0.354 11 S C -0.040 174.586 174.600 0.044 0.000 1.034 11 S CA 0.507 58.727 58.200 0.033 0.000 1.084 11 S CB -2.197 61.017 63.200 0.023 0.000 0.903 11 S HN 0.274 nan 8.310 nan 0.000 0.470 12 L N 0.439 121.701 121.223 0.064 0.000 2.331 12 L HA 0.581 4.923 4.340 0.004 0.000 0.275 12 L C 0.963 178.003 176.870 0.283 0.000 1.022 12 L CA -0.759 54.144 54.840 0.105 0.000 0.812 12 L CB 1.175 43.219 42.059 -0.025 0.000 1.257 12 L HN 0.266 nan 8.230 nan 0.000 0.435 13 E N 1.339 121.686 120.200 0.245 0.000 2.601 13 E HA 0.741 5.094 4.350 0.004 0.000 0.250 13 E C 0.184 176.922 176.600 0.230 0.000 1.099 13 E CA -0.084 56.441 56.400 0.208 0.000 0.968 13 E CB 1.413 31.168 29.700 0.091 0.000 1.290 13 E HN 0.520 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494